ACCESSION: MSBNK-Chubu_Univ-UT001217
RECORD_TITLE: Phosphatidylglyceride 20:3-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.09; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034
CH$NAME: Phosphatidylglyceride 20:3-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C48H77O10P
CH$EXACT_MASS: 844.52544
CH$SMILES: OCC(COP(OCC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O
CH$IUPAC: InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34-
CH$LINK: INCHIKEY
QVNMBAKBHHJIRP-GKYWKYGOSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: liver
AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.05 min (in paper: 7.1 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
MS$FOCUSED_ION: PRECURSOR_M/Z 843.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0009000000-b78ba85e3d41ec57d1ba
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.23 1 [fa(22:6)-H-CO2]- 283.2425759951 -43 C21H31-
305.09 1 [fa(20:3)-H]- 305.2480553035 -517 C20H33O2-
327.23 1 [fa(22:6)-H]- 327.2324052393 -6 C22H31O2-
513.08 2 [lyso_PG(-,22:5)-CO2]- 513.2981153413 -424 C27H46O7P-
513.08 2 [lyso_PG(20:4,-)-H2O]- 513.261729835 -353 C26H42O8P-
536.99 1 [lyso_PG(-,22:6)-H2O]- 537.261729835 -505 C28H42O8P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
283.23 29.5 128
301.17 18.8 81
305.09 231.1 999
306.40 24.5 106
327.23 80.1 346
328.04 28.7 124
513.08 5.2 22
536.99 12.1 52
556.57 12.0 52
560.00 5.7 25
732.95 28.3 122
//
